2-phenylpyrimidine-4,6-diol

• ChemBase ID: 40454
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(nc(cc(n1)O)O)c1ccccc1
• Canonical SMILES: Oc1cc(O)nc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-8-6-9(14)12-10(11-8)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
• InChIKey: WTDXDRUHQKVYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-phenylpyrimidine-4,6-diol
• Synonyms: 2-Phenyl-4,6-pyrimidinediol

Database IDs

• CAS Number: 13566-71-7; 63447-35-8
• MDL Number: MFCD00234623
• PubChem SID: 162045217
• PubChem CID: 241011

CALCULATED PROPERTIES

• Acid pKa: 11.674783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0919108
• LogD (pH = 7.4): 3.091889
• Log P: 3.0919113
• Molar Refractivity: 62.7222 cm^3
• Polarizability: 20.025442 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%